4-(2,2-dimethyloxan-4-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 587171
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(c2c(o1)cccc2)C)Cn1nnc(c1)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1c(Cn2nnc(c2)C2CCOC(C2)(C)C)oc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-13-15-6-4-5-7-17(15)24-18(13)12-22-11-16(20-21-22)14-8-9-23-19(2,3)10-14/h4-7,11,14H,8-10,12H2,1-3H3
• InChIKey: VESLZIQQOZFYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxan-4-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,2-dimethyloxan-4-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1,2,3-triazole
• 别名: 4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5867732
• LogD (pH = 7.4): 3.5867767
• Log P: 3.5867767
• 摩尔折射率: 104.09 cm^3
• 极化性: 36.529427 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.61
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3